methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate

C16H30O6 — CID 90749107

IUPACmethyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate
SMILESCOC(=O)C(OC)(OC)[C@H]1C[C@H](CC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C16H30O6/c1-14(2,3)10-11-9-12(22-15(4,5)21-11)16(19-7,20-8)13(17)18-6/h11-12H,9-10H2,1-8H3/t11-,12-/m1/s1
InChIKeyQMJQWULFRCWYMK-VXGBXAGGSA-N
MW318.41 g/mol
LogP2.49
Rot. Bonds5

About methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate

methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate (PubChem CID 90749107) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate.

Molecular Properties

Compound Namemethyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate
PubChem CID90749107
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Namemethyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate
SMILESCOC(=O)C(OC)(OC)[C@H]1C[C@H](CC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C16H30O6/c1-14(2,3)10-11-9-12(22-15(4,5)21-11)16(19-7,20-8)13(17)18-6/h11-12H,9-10H2,1-8H3/t11-,12-/m1/s1
InChIKeyQMJQWULFRCWYMK-VXGBXAGGSA-N
XLogP2.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate?
The IUPAC name of methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate (CID 90749107) is methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate.
What is the SMILES notation for methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate?
The canonical SMILES for methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate is COC(=O)C(OC)(OC)[C@H]1C[C@H](CC(C)(C)C)OC(C)(C)O1.
What is the InChIKey of methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate?
The InChIKey is QMJQWULFRCWYMK-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H30O6/c1-14(2,3)10-11-9-12(22-15(4,5)21-11)16(19-7,20-8)13(17)18-6/h11-12H,9-10H2,1-8H3/t11-,12-/m1/s1.
What are the key properties of methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate?
methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate has a molecular weight of 318.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,6S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-dioxan-4-yl]-2,2-dimethoxyacetate is sourced from PubChem (CID 90749107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).